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Transforming complex structural characterization data into phase mappings remains a critical bottleneck in high-throughput materials discovery, which emerging computational approaches are poised to resolve. Novelty: ClaimNovelty.SYNTHESIS. Consensus alignment: ConsensusAlignment.NEUTRAL.

May 1, 2016APL Materials108 citationsOpen Access

Perspective: Composition–structure–property mapping in high-throughput experiments: Turning data into knowledge

JHJason Hattrick‐SimpersUniversity of Toronto JGJohn M. GregoirePasadena City College AKA. Gilad KusneNational Institute of Standards and Technology

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Abstract

With their ability to rapidly elucidate composition-structure-property relationships, high-throughput experimental studies have revolutionized how materials are discovered, optimized, and commercialized. It is now possible to synthesize and characterize high-throughput libraries that systematically address thousands of individual cuts of fabrication parameter space. An unresolved issue remains transforming structural characterization data into phase mappings. This difficulty is related to the complex information present in diffraction and spectroscopic data and its variation with composition and processing. We review the field of automated phase diagram attribution and discuss the impact that emerging computational approaches will have in the generation of phase diagrams and beyond.

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